Information card for entry 7109249

Structure parameters

• Formula: C46 H44 N6 O2
• Calculated formula: C46 H44 N6 O2
• SMILES: C1(=O)C(=C([O-])C1=c1ccc(/C=N/N(c2ccccc2)c2ccccc2)[n+]1CCCC)c1ccc(/C=N/N(c2ccccc2)c2ccccc2)n1CCCC
• Title of publication: Manipulating open-circuit voltage in an organic photovoltaic device via a phenylalkyl side chain
• Authors of publication: Swee Ling Lam; Xiaoqian Liu; Fangli Zhao; Chi-Lik Ken Lee; Wei Lek Kwan
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4543
• a: 10.136 ± 0.002 Å
• b: 10.2 ± 0.002 Å
• c: 10.494 ± 0.002 Å
• α: 61.219 ± 0.004°
• β: 74.534 ± 0.005°
• γ: 80.977 ± 0.005°
• Cell volume: 916 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No